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• W2066081600 abstract "Structural and energetic properties of Ir4H2 have been determined by applying a relativistic density functional method. As previously obtained for Ir4H, terminal coordination of H ligands is preferred, in contrast to some other transition metals. Square-planar Ir4 isomers with an H binding energy of up to 318 kJ mol−1 per atom were determined as the most stable structures of Ir4H2. Isomers with a tetrahedral or butterfly structure of the metal framework exhibit average H atom binding energies of up to ∼300 kJ mol−1. For all three types of isomers, a surprisingly large number of stable minima was identified. Unexpectedly, structural as well as energetic properties of Ir4H2 complexes are very similar to Ir4H. Thus binding of an H atom to Ir4 is only slightly affected by the presence of a second H ligand. In all cases examined, the reaction H2 + Ir4→ H2Ir4 was found to be exothermic with reaction energies of up to 170 kJ mol−1." @default.
• W2066081600 created "2016-06-24" @default.
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• W2066081600 date "2006-01-01" @default.
• W2066081600 modified "2023-10-18" @default.
• W2066081600 title "Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study" @default.
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• W2066081600 doi "https://doi.org/10.1039/b605484f" @default.
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